WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H9(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-157.554207004 Hartree
Dipole Moment	0.0269 Debye
Server	batch (390392)
CPU time	9.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.2512999	0.27523373854
b	8.2331079	0.27462691873
c	4.4513427	0.14848081001

Atom	Symbol	Charge
1	C	-0.549694
2	C	0.320050
3	C	-0.550209
4	H	0.262299
5	H	0.241395
6	H	0.273485
7	C	-0.550043
8	H	0.240197
9	H	0.265311
10	H	0.271180
11	H	0.240243
12	H	0.264795
13	H	0.270991

Display Range		- / 78
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.51989 Hartree
2	-	2	-10.40499 Hartree
3	-	2	-10.40470 Hartree
4	-	2	-10.40465 Hartree
5	-	2	-1.06686 Hartree
6	-	2	-0.93096 Hartree
7	-	2	-0.93056 Hartree
8	-	2	-0.76212 Hartree
9	-	2	-0.68016 Hartree
10	-	2	-0.67992 Hartree
11	-	2	-0.67491 Hartree
12	-	2	-0.60721 Hartree
13	-	2	-0.60661 Hartree
14	-	2	-0.59380 Hartree
15	-	2	-0.58685 Hartree
16	-	2	-0.58655 Hartree
17	-	0	-0.32271 Hartree
18	-	0	-0.10514 Hartree
19	-	0	-0.05504 Hartree
20	-	0	-0.05222 Hartree
21	-	0	-0.04902 Hartree
22	-	0	-0.04634 Hartree
23	-	0	-0.03159 Hartree
24	-	0	-0.02961 Hartree
25	-	0	-0.02001 Hartree
26	-	0	0.00906 Hartree
27	-	0	0.01453 Hartree
28	-	0	0.09321 Hartree
29	-	0	0.09639 Hartree
30	-	0	0.29370 Hartree
31	-	0	0.29521 Hartree
32	-	0	0.32030 Hartree
33	-	0	0.32292 Hartree
34	-	0	0.38697 Hartree
35	-	0	0.39349 Hartree
36	-	0	0.46866 Hartree
37	-	0	0.49121 Hartree
38	-	0	0.49794 Hartree
39	-	0	0.51152 Hartree
40	-	0	0.55044 Hartree
41	-	0	0.55556 Hartree
42	-	0	0.64092 Hartree
43	-	0	0.64598 Hartree
44	-	0	0.66046 Hartree
45	-	0	0.67914 Hartree
46	-	0	0.71184 Hartree
47	-	0	0.73360 Hartree
48	-	0	0.73446 Hartree
49	-	0	0.73614 Hartree
50	-	0	0.76915 Hartree
51	-	0	0.76976 Hartree
52	-	0	0.99291 Hartree
53	-	0	1.14960 Hartree
54	-	0	1.15341 Hartree
55	-	0	1.17867 Hartree
56	-	0	1.18342 Hartree
57	-	0	1.51771 Hartree
58	-	0	1.60788 Hartree
59	-	0	1.61007 Hartree
60	-	0	1.67376 Hartree
61	-	0	1.76709 Hartree
62	-	0	1.79959 Hartree
63	-	0	1.80293 Hartree
64	-	0	1.88355 Hartree
65	-	0	1.89454 Hartree
66	-	0	2.00889 Hartree
67	-	0	2.03281 Hartree
68	-	0	2.12282 Hartree
69	-	0	2.12521 Hartree
70	-	0	2.16011 Hartree
71	-	0	2.16600 Hartree
72	-	0	2.32487 Hartree
73	-	0	2.54884 Hartree
74	-	0	2.55047 Hartree
75	-	0	3.85550 Hartree
76	-	0	4.03711 Hartree
77	-	0	4.03806 Hartree
78	-	0	4.21156 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.77869
2	C	0.48540
3	C	-0.77781
4	H	0.31920
5	H	0.29208
6	H	0.33905
7	C	-0.77882
8	H	0.29073
9	H	0.32464
10	H	0.33485
11	H	0.29089
12	H	0.32352
13	H	0.33496

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994313	-10.404669822 Hartree
2	C1 Val(2s)	1.127520494	-0.419604141 Hartree
3	C1 Ryd(3s)	0.000491508	1.071651130 Hartree
4	C1 Ryd(4s)	0.000022280	4.006365033 Hartree
5	C1 Val(2p)	1.249058618	-0.312076503 Hartree
6	C1 Ryd(3p)	0.003569436	0.442131098 Hartree
7	C1 Val(2p)	1.134649059	-0.289651453 Hartree
8	C1 Ryd(3p)	0.002642311	0.386108583 Hartree
9	C1 Val(2p)	1.256259434	-0.325775205 Hartree
10	C1 Ryd(3p)	0.000176625	0.419368337 Hartree
11	C1 Ryd(3d)	0.001203215	1.984820513 Hartree
12	C1 Ryd(3d)	0.001197617	1.912990522 Hartree
13	C1 Ryd(3d)	0.000215726	1.569666758 Hartree
14	C1 Ryd(3d)	0.000609515	1.820590076 Hartree
15	C1 Ryd(3d)	0.001077386	1.860857678 Hartree
16	C2 Cor(1s)	1.999996718	-10.519855787 Hartree
17	C2 Val(2s)	0.977801935	-0.402696833 Hartree
18	C2 Ryd(3s)	0.000436288	1.356904638 Hartree
19	C2 Ryd(4s)	0.000000155	3.423108975 Hartree
20	C2 Val(2p)	1.058401029	-0.273262596 Hartree
21	C2 Ryd(3p)	0.002250588	0.619422307 Hartree
22	C2 Val(2p)	1.057780816	-0.273385742 Hartree
23	C2 Ryd(3p)	0.002259802	0.618020069 Hartree
24	C2 Val(2p)	0.411331689	-0.348196291 Hartree
25	C2 Ryd(3p)	0.000217499	0.412995679 Hartree
26	C2 Ryd(3d)	0.001140803	2.096497532 Hartree
27	C2 Ryd(3d)	0.000665937	1.634640814 Hartree
28	C2 Ryd(3d)	0.000663553	1.634543505 Hartree
29	C2 Ryd(3d)	0.001138623	2.095220911 Hartree
30	C2 Ryd(3d)	0.000515554	1.925035036 Hartree
31	C3 Cor(1s)	1.999994312	-10.404954771 Hartree
32	C3 Val(2s)	1.127593800	-0.419841977 Hartree
33	C3 Ryd(3s)	0.000490192	1.074478864 Hartree
34	C3 Ryd(4s)	0.000021822	4.003385168 Hartree
35	C3 Val(2p)	1.250329109	-0.306124972 Hartree
36	C3 Ryd(3p)	0.003772774	0.466672906 Hartree
37	C3 Val(2p)	1.134606263	-0.295754218 Hartree
38	C3 Ryd(3p)	0.002465345	0.363218949 Hartree
39	C3 Val(2p)	1.254015453	-0.326392458 Hartree
40	C3 Ryd(3p)	0.000195466	0.417999299 Hartree
41	C3 Ryd(3d)	0.001018263	1.896282668 Hartree
42	C3 Ryd(3d)	0.000773739	1.641727842 Hartree
43	C3 Ryd(3d)	0.000530739	1.826666892 Hartree
44	C3 Ryd(3d)	0.000825138	1.914103860 Hartree
45	C3 Ryd(3d)	0.001174475	1.868583113 Hartree
46	H4 Val(1s)	0.680358594	-0.089445593 Hartree
47	H4 Ryd(2s)	0.000437411	0.476374762 Hartree
48	H5 Val(1s)	0.707388758	-0.074385383 Hartree
49	H5 Ryd(2s)	0.000526916	0.469459403 Hartree
50	H6 Val(1s)	0.660590829	-0.107453362 Hartree
51	H6 Ryd(2s)	0.000358571	0.478311873 Hartree
52	C7 Cor(1s)	1.999994315	-10.404618717 Hartree
53	C7 Val(2s)	1.127565543	-0.419570635 Hartree
54	C7 Ryd(3s)	0.000493916	1.074911185 Hartree
55	C7 Ryd(4s)	0.000021730	4.004356011 Hartree
56	C7 Val(2p)	1.075500051	-0.284551309 Hartree
57	C7 Ryd(3p)	0.001940601	0.332156480 Hartree
58	C7 Val(2p)	1.307758140	-0.317103631 Hartree
59	C7 Ryd(3p)	0.004255784	0.495787703 Hartree
60	C7 Val(2p)	1.256810805	-0.325584008 Hartree
61	C7 Ryd(3p)	0.000181100	0.417837268 Hartree
62	C7 Ryd(3d)	0.000523393	1.833129306 Hartree
63	C7 Ryd(3d)	0.000089614	1.674636051 Hartree
64	C7 Ryd(3d)	0.001406127	1.817669220 Hartree
65	C7 Ryd(3d)	0.001270057	1.970273370 Hartree
66	C7 Ryd(3d)	0.001008514	1.854089247 Hartree
67	H8 Val(1s)	0.708745625	-0.073352772 Hartree
68	H8 Ryd(2s)	0.000527504	0.470296081 Hartree
69	H9 Val(1s)	0.674942593	-0.093700910 Hartree
70	H9 Ryd(2s)	0.000417317	0.477940102 Hartree
71	H10 Val(1s)	0.664787293	-0.102838546 Hartree
72	H10 Ryd(2s)	0.000366931	0.477021430 Hartree
73	H11 Val(1s)	0.708586862	-0.073443286 Hartree
74	H11 Ryd(2s)	0.000526009	0.469539994 Hartree
75	H12 Val(1s)	0.676066509	-0.092973774 Hartree
76	H12 Ryd(2s)	0.000415380	0.476040231 Hartree
77	H13 Val(1s)	0.664663862	-0.103756822 Hartree
78	H13 Ryd(2s)	0.000377926	0.478655547 Hartree

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994313	-10.404669822 Hartree
2	CR(1)C2 s(100.00%)	1.999996718	-10.519855787 Hartree
3	CR(1)C3 s(100.00%)	1.999994312	-10.404954771 Hartree
4	CR(1)C7 s(100.00%)	1.999994315	-10.404618717 Hartree
5	BD(1)C1(C2) 1s(28.32%)p2.53(71.60%)d0.00(0.09%)	0.970956414	-0.280765750 Hartree
6	BD(1)C2(C1) 2s(33.31%)p2.00(66.64%)d0.00(0.06%)	1.032251236	-0.314286226 Hartree
7	BD(1)C1(H11) 1s(26.49%)p2.77(73.44%)d0.00(0.08%)	1.285324398	-0.342277562 Hartree
8	BD(1)H11(C1) 11s(100.00%)	0.708586302	-0.072921156 Hartree
9	BD(1)C1(H12) 1s(23.25%)p3.30(76.67%)d0.00(0.08%)	1.265645581	-0.349649167 Hartree
10	BD(1)H12(C1) 12s(100.00%)	0.676066342	-0.092684580 Hartree
11	BD(1)C1(H13) 1s(21.96%)p3.55(77.95%)d0.00(0.09%)	1.252695098	-0.352756217 Hartree
12	BD(1)H13(C1) 13s(100.00%)	0.664663820	-0.103611661 Hartree
13	BD(1)C2(C3) 2s(33.31%)p2.00(66.63%)d0.00(0.06%)	1.031761878	-0.313751485 Hartree
14	BD(1)C3(C2) 3s(28.36%)p2.52(71.56%)d0.00(0.09%)	0.971455740	-0.280713106 Hartree
15	BD(1)C2(C7) 2s(33.33%)p2.00(66.61%)d0.00(0.06%)	1.032368252	-0.314016690 Hartree
16	BD(1)C7(C2) 7s(28.33%)p2.53(71.58%)d0.00(0.09%)	0.970865229	-0.280443916 Hartree
17	BD(1)C3(H4) 3s(23.72%)p3.21(76.20%)d0.00(0.08%)	1.269408974	-0.348892067 Hartree
18	BD(1)H4(C3) 4s(100.00%)	0.680358315	-0.089071539 Hartree
19	BD(1)C3(H5) 3s(26.37%)p2.79(73.55%)d0.00(0.08%)	1.284679726	-0.342865781 Hartree
20	BD(1)H5(C3) 5s(100.00%)	0.707388190	-0.073859474 Hartree
21	BD(1)C3(H6) 3s(21.56%)p3.63(78.35%)d0.00(0.09%)	1.248184328	-0.353921779 Hartree
22	BD(1)H6(C3) 6s(100.00%)	0.660590816	-0.107372447 Hartree
23	BD(1)C7(H8) 7s(26.50%)p2.77(73.42%)d0.00(0.08%)	1.285255098	-0.342172299 Hartree
24	BD(1)H8(C7) 8s(100.00%)	0.708745065	-0.072831157 Hartree
25	BD(1)C7(H9) 7s(23.12%)p3.32(76.80%)d0.00(0.08%)	1.264521151	-0.350028319 Hartree
26	BD(1)H9(C7) 9s(100.00%)	0.674942406	-0.093394109 Hartree
27	BD(1)C7(H10) 7s(22.05%)p3.53(77.86%)d0.00(0.09%)	1.254125640	-0.352474402 Hartree
28	BD(1)H10(C7) 10s(100.00%)	0.664787259	-0.102707802 Hartree
29	RY(1)C1 s(0.25%)p99.99(95.05%)d19.15(4.71%)	0.410712484	-0.345196869 Hartree
30	RY(2)C1 s(30.17%)p2.07(62.54%)d0.24(7.29%)	0.003596804	0.576526815 Hartree
31	RY(3)C1 s(0.26%)p99.99(64.92%)d99.99(34.83%)	0.000210094	0.728483817 Hartree
32	RY(4)C1 s(38.44%)p0.76(29.35%)d0.84(32.21%)	0.000160786	0.930330503 Hartree
33	RY(5)C1 s(2.44%)p7.08(17.23%)d32.99(80.33%)	0.000061726	1.637805246 Hartree
34	RY(6)C1 s(7.28%)p1.37(9.98%)d11.37(82.74%)	0.000020656	1.611681501 Hartree
35	RY(7)C1 s(31.59%)p0.08(2.55%)d2.09(65.86%)	0.000019624	1.704194117 Hartree
36	RY(8)C1 s(66.84%)p0.04(2.56%)d0.46(30.59%)	0.000001849	1.593678504 Hartree
37	RY(9)C1 s(0.36%)p28.68(10.22%)d99.99(89.43%)	0.000000174	3.144285477 Hartree
38	RY(10)C1 s(22.38%)p0.27(5.95%)d3.20(71.67%)	0.000000006	1.545588144 Hartree
39	RY(1)C2 s(0.00%)p1.00(96.16%)d0.04(3.84%)	0.000000014	1.980316996 Hartree
40	RY(2)C2 s(0.00%)p1.00(96.27%)d0.04(3.73%)	0.002307990	0.706162417 Hartree
41	RY(3)C2 s(0.49%)p0.26(0.13%)d99.99(99.38%)	0.002291367	0.700733955 Hartree
42	RY(4)C2 s(0.39%)p0.21(0.08%)d99.99(99.53%)	0.000679805	1.632152708 Hartree
43	RY(5)C2 s(0.15%)p26.60(4.08%)d99.99(95.77%)	0.000655709	1.637185217 Hartree
44	RY(6)C2 s(0.01%)p1.00(4.00%)d24.03(96.00%)	0.000564872	1.997213172 Hartree
45	RY(7)C2 s(97.61%)p0.00(0.00%)d0.02(2.39%)	0.000557988	2.000316646 Hartree
46	RY(8)C2 s(1.73%)p0.08(0.13%)d56.66(98.14%)	0.000440019	1.421286689 Hartree
47	RY(9)C2 s(2.76%)p35.00(96.59%)d0.24(0.65%)	0.000012661	1.837545340 Hartree
48	RY(10)C2 s(96.91%)p0.03(2.68%)d0.00(0.41%)	0.000000001	0.502371560 Hartree
49	RY(1)C3 s(0.26%)p99.99(95.04%)d18.44(4.71%)	0.000000009	3.371131571 Hartree
50	RY(2)C3 s(20.36%)p3.30(67.17%)d0.61(12.47%)	0.003620515	0.578331491 Hartree
51	RY(3)C3 s(8.93%)p6.87(61.36%)d3.33(29.72%)	0.000209752	0.702813547 Hartree
52	RY(4)C3 s(37.04%)p0.80(29.72%)d0.90(33.24%)	0.000147665	0.954946186 Hartree
53	RY(5)C3 s(1.49%)p8.48(12.59%)d57.85(85.92%)	0.000063040	1.640938303 Hartree
54	RY(6)C3 s(9.84%)p1.38(13.57%)d7.79(76.60%)	0.000023768	1.708868221 Hartree
55	RY(7)C3 s(30.88%)p0.06(1.76%)d2.18(67.36%)	0.000016844	1.629162167 Hartree
56	RY(8)C3 s(21.36%)p0.58(12.42%)d3.10(66.22%)	0.000002013	1.572989997 Hartree
57	RY(9)C3 s(54.18%)p0.06(3.39%)d0.78(42.43%)	0.000000006	1.818329730 Hartree
58	RY(10)C3 s(15.67%)p0.21(3.33%)d5.17(81.00%)	0.000000196	2.931216569 Hartree
59	RY(1)H4 s(100.00%)	0.000000011	1.913802459 Hartree
60	RY(1)H5 s(100.00%)	0.000437691	0.476000708 Hartree
61	RY(1)H6 s(100.00%)	0.000527485	0.468933494 Hartree
62	RY(1)C7 s(0.27%)p99.99(95.01%)d17.55(4.72%)	0.000358584	0.478230958 Hartree
63	RY(2)C7 s(23.66%)p2.75(65.10%)d0.48(11.24%)	0.003584737	0.576605768 Hartree
64	RY(3)C7 s(5.48%)p12.19(66.78%)d5.07(27.75%)	0.000202217	0.734543638 Hartree
65	RY(4)C7 s(38.76%)p0.71(27.62%)d0.87(33.62%)	0.000165957	0.859263040 Hartree
66	RY(5)C7 s(1.12%)p13.36(14.97%)d74.89(83.91%)	0.000062807	1.674280337 Hartree
67	RY(6)C7 s(11.13%)p0.87(9.69%)d7.11(79.18%)	0.000023889	1.675220386 Hartree
68	RY(7)C7 s(29.72%)p0.05(1.35%)d2.32(68.93%)	0.000016673	1.685361764 Hartree
69	RY(8)C7 s(7.12%)p2.09(14.85%)d10.96(78.03%)	0.000001778	1.600026609 Hartree
70	RY(9)C7 s(66.72%)p0.02(1.56%)d0.48(31.72%)	0.000000018	1.561292269 Hartree
71	RY(10)C7 s(16.02%)p0.21(3.42%)d5.03(80.56%)	0.000000170	3.170772224 Hartree
72	RY(1)H8 s(100.00%)	0.000000011	1.915789162 Hartree
73	RY(1)H9 s(100.00%)	0.000528064	0.469774466 Hartree
74	RY(1)H10 s(100.00%)	0.000417504	0.477633301 Hartree
75	RY(1)H11 s(100.00%)	0.000366965	0.476890685 Hartree
76	RY(1)H12 s(100.00%)	0.000526570	0.469017864 Hartree
77	RY(1)H13 s(100.00%)	0.000415546	0.475751037 Hartree
78		0.000377968	0.478510386 Hartree

Display Range		- / 78
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994313	-10.404669822 Hartree
2	CR(1)C2	2	1.999996718	-10.519855787 Hartree
3	CR(1)C3	3	1.999994312	-10.404954771 Hartree
4	CR(1)C7	4	1.999994315	-10.404618717 Hartree
5	BD(1)C1-C2	5, 6	1.988227757	-0.813999203 Hartree
6	BD(1)C1-H11	7, 8	1.988342084	-0.684917163 Hartree
7	BD(1)C1-H12	9, 10	1.937038522	-0.680801372 Hartree
8	BD(1)C1-H13	11, 12	1.913250462	-0.678811664 Hartree
9	BD(1)C2-C3	13, 14	1.988247207	-0.814491620 Hartree
10	BD(1)C2-C7	15, 16	1.988281868	-0.814145372 Hartree
11	BD(1)C3-H4	17, 18	1.944708372	-0.681525274 Hartree
12	BD(1)C3-H5	19, 20	1.986478452	-0.685057984 Hartree
13	BD(1)C3-H6	21, 22	1.904976584	-0.678227853 Hartree
14	BD(1)C7-H8	23, 24	1.988464139	-0.684818561 Hartree
15	BD(1)C7-H9	25, 26	1.934639847	-0.680470208 Hartree
16	BD(1)C7-H10	27, 28	1.914896781	-0.678975809 Hartree
17	LV(1)C2	27, 28	0.410712484	-0.345196869 Hartree
18	BD*(1)C1-C2		0.014979893	0.218947228 Hartree
19	BD*(1)C1-H11		0.005568616	0.269718445 Hartree
20	BD*(1)C1-H12		0.004673401	0.238467626 Hartree
21	BD*(1)C1-H13		0.004108456	0.222443786 Hartree
22	BD*(1)C2-C3		0.014970411	0.220027029 Hartree
23	BD*(1)C2-C7		0.014951614	0.219684766 Hartree
24	BD*(1)C3-H4		0.005058916	0.243561669 Hartree
25	BD*(1)C3-H5		0.005589464	0.268332729 Hartree
26	BD*(1)C3-H6		0.003798560	0.216933627 Hartree
27	BD*(1)C7-H8		0.005536024	0.269815104 Hartree
28	BD*(1)C7-H9		0.004823709	0.237047780 Hartree
29	BD*(1)C7-H10		0.004016118	0.223793604 Hartree
30	RY(1)C1	29	0.003596804	0.576526815 Hartree
31	RY(2)C1	30	0.000210094	0.728483817 Hartree
32	RY(3)C1	31	0.000160786	0.930330503 Hartree
33	RY(4)C1	32	0.000061726	1.637805246 Hartree
34	RY(5)C1	33	0.000020656	1.611681501 Hartree
35	RY(6)C1	34	0.000019624	1.704194117 Hartree
36	RY(7)C1	35	0.000001849	1.593678504 Hartree
37	RY(8)C1	36	0.000000174	3.144285477 Hartree
38	RY(9)C1	37	0.000000006	1.545588144 Hartree
39	RY(10)C1	38	0.000000014	1.980316996 Hartree
40	RY(1)C2	39	0.002307990	0.706162417 Hartree
41	RY(2)C2	40	0.002291367	0.700733955 Hartree
42	RY(3)C2	41	0.000679805	1.632152708 Hartree
43	RY(4)C2	42	0.000655709	1.637185217 Hartree
44	RY(5)C2	43	0.000564872	1.997213172 Hartree
45	RY(6)C2	44	0.000557988	2.000316646 Hartree
46	RY(7)C2	45	0.000440019	1.421286689 Hartree
47	RY(8)C2	46	0.000012661	1.837545340 Hartree
48	RY(9)C2	47	0.000000001	0.502371560 Hartree
49	RY(10)C2	48	0.000000009	3.371131571 Hartree
50	RY(1)C3	49	0.003620515	0.578331491 Hartree
51	RY(2)C3	50	0.000209752	0.702813547 Hartree
52	RY(3)C3	51	0.000147665	0.954946186 Hartree
53	RY(4)C3	52	0.000063040	1.640938303 Hartree
54	RY(5)C3	53	0.000023768	1.708868221 Hartree
55	RY(6)C3	54	0.000016844	1.629162167 Hartree
56	RY(7)C3	55	0.000002013	1.572989997 Hartree
57	RY(8)C3	56	0.000000006	1.818329730 Hartree
58	RY(9)C3	57	0.000000196	2.931216569 Hartree
59	RY(10)C3	58	0.000000011	1.913802459 Hartree
60	RY(1)H4	59	0.000437691	0.476000708 Hartree
61	RY(1)H5	60	0.000527485	0.468933494 Hartree
62	RY(1)H6	61	0.000358584	0.478230958 Hartree
63	RY(1)C7	62	0.003584737	0.576605768 Hartree
64	RY(2)C7	63	0.000202217	0.734543638 Hartree
65	RY(3)C7	64	0.000165957	0.859263040 Hartree
66	RY(4)C7	65	0.000062807	1.674280337 Hartree
67	RY(5)C7	66	0.000023889	1.675220386 Hartree
68	RY(6)C7	67	0.000016673	1.685361764 Hartree
69	RY(7)C7	68	0.000001778	1.600026609 Hartree
70	RY(8)C7	69	0.000000018	1.561292269 Hartree
71	RY(9)C7	70	0.000000170	3.170772224 Hartree
72	RY(10)C7	71	0.000000011	1.915789162 Hartree
73	RY(1)H8	72	0.000528064	0.469774466 Hartree
74	RY(1)H9	73	0.000417504	0.477633301 Hartree
75	RY(1)H10	74	0.000366965	0.476890685 Hartree
76	RY(1)H11	75	0.000526570	0.469017864 Hartree
77	RY(1)H12	76	0.000415546	0.475751037 Hartree
78	RY(1)H13	77	0.000377968	0.478510386 Hartree

"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL